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Compound Detail

CHEMBL3581650

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CCc1noc(C)c1-c1cc2[nH]c3ccnc(Cl)c3c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581650
Phase Preclinical
Structure Type MOL
InChI Key YGKMNXJMNMMORF-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.8
MW (Da)
4.90
ALogP
4
HBA
1
HBD
63.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN3O2
MW 341.80
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.47

Activity Summary

Ki 8 meas. best 6.39
IC50 2 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 3
CHEMBL1795186
 Ki 6.39 6.28 406.0 2
Bromodomain-containing protein 4
CHEMBL1163125
 Ki 6.32 6.0467 478.0 3
Bromodomain-containing protein 2
CHEMBL1293289
 Ki 6.32 6.0933 478.0 3
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 5.74 5.575 1817.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 3 Ki = 406.0 nM 6.39 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 478.0 nM 6.32 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 2 Ki = 478.0 nM 6.32 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 638.0 nM 6.2 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 3 Ki = 668.0 nM 6.17 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 Ki = 1243.0 nM 5.91 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064
Bromodomain-containing protein 4 Ki = 1243.0 nM 5.91 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 2 Ki = 1716.0 nM 5.76 FP Competitive Binding Assay (No.350): Fluorescence Polarization (FP) competitiv... -
Bromodomain-containing protein 4 IC50 = 1817.0 nM 5.74 Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues... 26080064
Bromodomain-containing protein 4 IC50 = 3868.0 nM 5.41 Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues)... 26080064

Literature References

PubMed DOI Target Context # Activities
26080064 10.1021/acs.jmedchem.5b00613 Bromodomain-containing protein 4 4

Data from ChEMBL 36 via Core Engine